MaWi-Kolloquium (Hybrid)

Dr. Nongnuch Artrith  
Assistant Professor

Debye Institute of Nanomaterials Science
Utrecht University

Harnessing Machine Learning for Advancing Amorphous Battery Materials

Many materials with applications in energy, e.g., batteries, are non-crystalline, exhibiting amorphous structures, chemical disorder, and complex compositions. This complexity makes direct modeling with first principles methods challenging. To address this challenge, we developed accelerated sampling strategies based on machine learning interatomic potentials, genetic algorithms, and molecular-dynamics simulations [1]. Here, I will discuss the methodology and its applications to amorphous battery materials. We constructed the phase diagram of amorphous LiSi alloys, which are prospective anode materials for lithium-ion batteries [2]. Additionally, we mapped the composition and structure space of amorphous lithium thiophosphate (LPS) solid electrolytes [3-5]. The thermodynamic stability and ionic conductivity of the non-crystalline phases were correlated with local structural motifs, leading to the identification of structure-composition-conductivity relationships that can be used for materials optimization and design. X-ray absorption spectroscopy (XAS) characterizes materials, revealing details of the absorber atom’s local chemistry. Our work created an S/P K-edge XAS spectra database for LPS materials using structures from [3]. This study presents the initial atomic-scale insights into the oxidative degradation of LPS electrolytes, guiding macroscopic reactions via microstructural engineering and enhancing sulfide electrolyte design.

References

[1] - N. Artrith and A. Urban, Comput. Mater. Sci. 114, 135-150 (2016).
[2] - N. Artrith, A. Urban, and G. Ceder, J. Chem. Phys. 148, 241711 (2018).
[3] - H. Guo, Q. Wang, A. Urban, and N. Artrith, Chemistry of Materials 34, 6702-6712 (2022).
[4] - H. Guo, M.R. Carbone, C. Cao, N. Artrith, A. Urban, D. Lu, et al, Scientific Data 10, 349 (2023).
[5] - C. Cao, M.R. Carbone, C. Komurcuoglu, S. Jagriti, S. Yoo, N. Artrith, A. Urban, D. Lu, F. Wang et al, Cell Reports Physical Science, 5, 101909 (2024) https://doi.org/10.1016/j.xcrp.2024.101909

Alle Interessierten sind herzlich eingeladen.
All interested colleagues are cordially invited.